1-[4-amino-2-(chloromethyl)-6-methylpyrimidin-5-yl]ethanone

C8H10ClN3O — CID 19578654

IUPAC1-[4-amino-2-(chloromethyl)-6-methylpyrimidin-5-yl]ethanone
SMILESCC(=O)c1c(C)nc(CCl)nc1N
InChIInChI=1S/C8H10ClN3O/c1-4-7(5(2)13)8(10)12-6(3-9)11-4/h3H2,1-2H3,(H2,10,11,12)
InChIKeyIHCJMEIOCHKXHH-UHFFFAOYSA-N
MW199.64 g/mol
LogP1.31
Rot. Bonds2

About 1-[4-amino-2-(chloromethyl)-6-methylpyrimidin-5-yl]ethanone

1-[4-amino-2-(chloromethyl)-6-methylpyrimidin-5-yl]ethanone (PubChem CID 19578654) has the molecular formula C8H10ClN3O and a molecular weight of 199.64 g/mol. Its IUPAC name is 1-[4-amino-2-(chloromethyl)-6-methylpyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-amino-2-(chloromethyl)-6-methylpyrimidin-5-yl]ethanone
PubChem CID19578654
Molecular FormulaC8H10ClN3O
Molecular Weight199.64 g/mol
Exact Mass199.05
IUPAC Name1-[4-amino-2-(chloromethyl)-6-methylpyrimidin-5-yl]ethanone
SMILESCC(=O)c1c(C)nc(CCl)nc1N
InChIInChI=1S/C8H10ClN3O/c1-4-7(5(2)13)8(10)12-6(3-9)11-4/h3H2,1-2H3,(H2,10,11,12)
InChIKeyIHCJMEIOCHKXHH-UHFFFAOYSA-N
XLogP1.31
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.64
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-2-(chloromethyl)-6-methylpyrimidin-5-yl]ethanone?
The IUPAC name of 1-[4-amino-2-(chloromethyl)-6-methylpyrimidin-5-yl]ethanone (CID 19578654) is 1-[4-amino-2-(chloromethyl)-6-methylpyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[4-amino-2-(chloromethyl)-6-methylpyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[4-amino-2-(chloromethyl)-6-methylpyrimidin-5-yl]ethanone is CC(=O)c1c(C)nc(CCl)nc1N.
What is the InChIKey of 1-[4-amino-2-(chloromethyl)-6-methylpyrimidin-5-yl]ethanone?
The InChIKey is IHCJMEIOCHKXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN3O/c1-4-7(5(2)13)8(10)12-6(3-9)11-4/h3H2,1-2H3,(H2,10,11,12).
What are the key properties of 1-[4-amino-2-(chloromethyl)-6-methylpyrimidin-5-yl]ethanone?
1-[4-amino-2-(chloromethyl)-6-methylpyrimidin-5-yl]ethanone has a molecular weight of 199.64 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-2-(chloromethyl)-6-methylpyrimidin-5-yl]ethanone is sourced from PubChem (CID 19578654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).